ethyl 2-diazoacetate

• ChemBase ID: 130276
• Molecular Formular: C4H6N2O2
• Molecular Mass: 114.10264
• Monoisotopic Mass: 114.04292744
• SMILES: CCOC(=O)C=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=CC(=O)OCC
• InChI: InChI=1S/C4H6N2O2/c1-2-8-4(7)3-6-5/h3H,2H2,1H3
• InChIKey: YVPJCJLMRRTDMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-diazoacetate
• IUPAC Traditional name: ethyl diazoacetate
• Synonyms: DAAE; Ethyl diazoacetate; 2-Diazoacetic acid ethyl ester solution; Ethyl diazoacetate solution; 2-diazoacetic acid ethyl ester; Ethyl diazoacetate; 重氮乙酸乙酯; 重氮乙酸乙酯 溶液

Database IDs

• CAS Number: 623-73-4
• MDL Number: MFCD00001989
• Beilstein Number: 107654
• PubChem SID: 162224555; 24894459
• PubChem CID: 638330
• Chemspider ID: 11692
• Wikipedia Title: Ethyl_diazoacetate

CALCULATED PROPERTIES

• Acid pKa: 8.766742
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.9060346
• LogD (pH = 7.4): -0.9101333
• Log P: -0.90598035
• Molar Refractivity: 25.7177 cm^3
• Polarizability: 10.250667 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow oil
• Melting Point: - 22°C; -22 °C(lit.)
• Boiling Point: 140-141 °C/720 mmHg(lit.); 140-141°C (720 mmHg)
• Flash Point: 116.6 °F; 47 °C
• Density: 0.895 g/mL at 25 °C; 1.085 g/cm^3; 1.085 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.46(lit.); n20/D 1.505

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 5-10-22-40
• Safety Statements: 36/37
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H242-H302-H351
• GHS Precautionary statements: P281
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Concentration: 15% in toluene
• Contains: ≥13 wt. % dichloromethane
• Linear Formula: N=N=CHCOOC2H5
• Empirical Formula (Hill Notation): C4H6N2O2

DETAILS

Sigma Aldrich - E22201

Application
Reagent for ruthenium-catalyzed asymmetric cyclopropanation of alkenes.1
New Diazoacetate Formulations
Packaging
20, 100 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 752150

包装
25, 100 mL in glass bottle
Application
New Diazoacetate Formulations